4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate

C63H103NO15 — CID 155653169

IUPAC4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)OCOc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C63H103NO15/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-55(65)74-46-52(47-75-56(66)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)79-59(69)39-38-58(68)77-49-78-62-53(61(71-5)51(4)54-48-76-63(70)60(54)62)36-34-50(3)35-37-57(67)73-45-42-64-40-43-72-44-41-64/h34,52H,6-33,35-49H2,1-5H3/b50-34+
InChIKeyOCWTWFUSOWTXFN-VZIFVVPESA-N
MW1114.51 g/mol
LogP13.44
Rot. Bonds48

About 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate

4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate (PubChem CID 155653169) has the molecular formula C63H103NO15 and a molecular weight of 1114.51 g/mol. Its IUPAC name is 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate.

Molecular Properties

Compound Name4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate
PubChem CID155653169
Molecular FormulaC63H103NO15
Molecular Weight1114.51 g/mol
Exact Mass1113.73
IUPAC Name4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)OCOc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C63H103NO15/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-55(65)74-46-52(47-75-56(66)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)79-59(69)39-38-58(68)77-49-78-62-53(61(71-5)51(4)54-48-76-63(70)60(54)62)36-34-50(3)35-37-57(67)73-45-42-64-40-43-72-44-41-64/h34,52H,6-33,35-49H2,1-5H3/b50-34+
InChIKeyOCWTWFUSOWTXFN-VZIFVVPESA-N
XLogP13.44
TPSA188.73 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.51
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate with MolForge

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Related Compounds

4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] butanedioate
CID 155653139
4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxy]-4-oxobutyl] butanedioate
CID 155653170
1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate
CID 54003499
[3-hexadecanoyloxy-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxymethoxy]propyl] hexadecanoate
CID 155653079
2-morpholin-4-ylethyl 6-[4-(benzenecarbonothioyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54204353
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate
CID 155653207
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 10-O-[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 2,9-dimethyldecanedioate
CID 155653115
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54274342
2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 123286697
4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 140503918
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54401772
(3-hexadecanoyloxy-2-hydroxypropyl) hexadecanoate;[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 5-methyl-7-oxooctanoate
CID 163521220

Frequently Asked Questions

What is the IUPAC name of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate?
The IUPAC name of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate (CID 155653169) is 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate.
What is the SMILES notation for 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate?
The canonical SMILES for 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)OCOc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate?
The InChIKey is OCWTWFUSOWTXFN-VZIFVVPESA-N. The full InChI is InChI=1S/C63H103NO15/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-55(65)74-46-52(47-75-56(66)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)79-59(69)39-38-58(68)77-49-78-62-53(61(71-5)51(4)54-48-76-63(70)60(54)62)36-34-50(3)35-37-57(67)73-45-42-64-40-43-72-44-41-64/h34,52H,6-33,35-49H2,1-5H3/b50-34+.
What are the key properties of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate?
4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate has a molecular weight of 1114.51 g/mol, XLogP of 13.44, 48 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl]oxymethyl] butanedioate is sourced from PubChem (CID 155653169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).